5-phenyl-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 675603
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C(c2c(NC(=O)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(N(C1)C(=O)c1cnn(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15(2)26-13-17(12-23-26)22(28)25-14-20(27)24-19-11-7-6-10-18(19)21(25)16-8-4-3-5-9-16/h3-13,15,21H,14H2,1-2H3,(H,24,27)
• InChIKey: STHUDCKFHKPGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 4-(1-isopropylpyrazole-4-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• 别名: 4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

理论计算性质

JChem

• Acid pKa: 12.968366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.920222
• LogD (pH = 7.4): 2.9202328
• Log P: 2.920234
• 摩尔折射率: 120.1999 cm^3
• 极化性: 40.59051 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3